3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid

C26H18Cl2N4O4S2 — CID 5470711

About 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid

3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid (PubChem CID 5470711) has the molecular formula C26H18Cl2N4O4S2 and a molecular weight of 585.49 g/mol. Its IUPAC name is 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid
• PubChem CID: 5470711
• Molecular Formula: C26H18Cl2N4O4S2
• Molecular Weight: 585.49 g/mol
• Exact Mass: 584.01
• IUPAC Name: 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid
• SMILES: O=C1C(Cl)C2(CC(/C=C/c3ccccc3Cl)=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1
• InChI: InChI=1S/C26H18Cl2N4O4S2/c27-20-9-2-1-6-16(20)12-13-17-15-26(32(30-17)18-7-5-8-19(14-18)38(34,35)36)23(28)24(33)31(26)25-29-21-10-3-4-11-22(21)37-25/h1-14,23H,15H2,(H,34,35,36)/b13-12+
• InChIKey: YHXJVMSHLXOLLX-OUKQBFOZSA-N
• XLogP: 5.83
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.49
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid?

The IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid (CID 5470711) is 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid.

What is the SMILES notation for 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid?

The canonical SMILES for 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid is O=C1C(Cl)C2(CC(/C=C/c3ccccc3Cl)=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1.

What is the InChIKey of 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid?

The InChIKey is YHXJVMSHLXOLLX-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H18Cl2N4O4S2/c27-20-9-2-1-6-16(20)12-13-17-15-26(32(30-17)18-7-5-8-19(14-18)38(34,35)36)23(28)24(33)31(26)25-29-21-10-3-4-11-22(21)37-25/h1-14,23H,15H2,(H,34,35,36)/b13-12+.

What are the key properties of 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid?

3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid has a molecular weight of 585.49 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid is sourced from PubChem (CID 5470711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).